Discrete filter operators for large‐eddy simulation using high‐order spectral difference methods

The combination of a high‐order unstructured spectral difference (SD) spatial discretization scheme with sub‐grid scale (SGS) modeling for large‐eddy simulation is investigated with particular focus on the consistent implementation of a structural mixed model based on the scale similarity hypothesis. The difficult task of deriving a consistent formulation for the discrete filter within the SD element of arbitrary order led to the development of a new class of three‐dimensional constrained discrete filters. The discrete filters satisfy a set of selected criteria and are completely local within the SD element. Their weights can be automatically computed at run time from the number of solution points within each element and the expected filter cutoff length scale. The novel discrete filters can be applied to any SGS model involving explicit filtering and to a broad class of high‐order discontinuous finite element numerical schemes. The code is applied to the computation of turbulent channel flows at three Reynolds numbers, namely Re_τ = 180, 395, and 590 (based on the friction velocity u_τ and channel half‐width δ). Results from computations with and without the SGS model are compared against results from direct numerical simulation. The numerical experiments suggest that the results are sensitive to the use of the SGS model, even when a high‐order numerical scheme is used, especially when the grid resolution is kept relatively low and mostly in terms of resolved Reynolds stresses. Results obtained using existing filters based on the projection of the solution over lower‐order polynomial bases are also shown and demonstrate that these filters are inadequate for SGS modeling purposes, mostly because of their inability to enforce the selected cutoff length scale with sufficient accuracy. The use of the similarity mixed formulation proved to be particularly accurate in reproducing SGS interactions, confirming that its well‐known potential can be realized in conjunction with state‐of‐the‐art high‐order numerical schemes.Copyright © 2012 John Wiley & Sons, Ltd.     

Dielectric properties of selected laterally fluoro-substituted 4,4′′-dialkyl,dialkoxy and alkyl-alkoxy [1:1′;4′:1′′]terphenyls

Measurements of the complex permittivity, ε*?=?ε′ – iε″, within the frequency range 200 Hz to 10 MHz for 15 laterally fluoro-substituted terphenyls have been conducted. In most cases the substances exhibited the nematic phase over a broad temperature range. All substances were characterised by negative dielectric anisotropy, and are potentially useful for vertical alignment mode systems. The static permittivity tensor components have been analysed in relation to the dipole structure of the molecules. Dielectric relaxation processes observed in the liquid crystalline (LC) and solid rotator (R) phases (obtained by slow cooling of the samples) are characterised by calculation of the relaxation times and activation barriers. The rotation motions around the short axes are typical for LC phases, whereas rotations about the long axes, accompanied in some cases by internal motions, are present in the R phase.     

Validation of a novel very large eddy simulation method for simulation of turbulent separated flow

The paper describes the validation of a newly developed very LES (VLES) method for the simulation of turbulent separated flow. The new VLES method is a unified simulation approach that can change seamlessly from Reynolds‐averaged Navier–Stokes to DNS depending on the numerical resolution. Four complex test cases are selected to validate the performance of the new method, that is, the flow past a square cylinder at Re = 3000 confined in a channel (with a blockage ratio of 20%), the turbulent flow over a circular cylinder at Re = 3900 as well as Re = 140,000, and a turbulent backward‐facing step flow with a thick incoming boundary layer at Re = 40,000. The simulation results are compared with available experimental, LES, and detached eddy simulation‐type results. The new VLES model performs well overall, and the predictions are satisfactory compared with previous experimental and numerical results. It is observed that the new VLES method is quite efficient for the turbulent flow simulations; that is, good predictions can be obtained using a quite coarse mesh compared with the previous LES method. Discussions of the implementation of the present VLES modeling are also conducted on the basis of the simulations of turbulent channel flow up to high Reynolds number of Re_τ = 4000. The efficiency of the present VLES modeling is also observed in the channel flow simulation. From a practical point of view, this new method has considerable potential for more complex turbulent flow simulations at relative high Reynolds numbers. Copyright © 2013 John Wiley & Sons, Ltd.     

Nanoindentation as a Probe for Mechanically‐Induced Molecular Migration in Layered Organic Donor–Acceptor Complexes

Nanoindentation and scratch experiments on 1:1 donor–acceptor complexes, 1 and 2 , of 1,2,4,5‐tetracyanobenzene with pyrene and phenanthrene, respectively, reveal long‐range molecular layer gliding and large interaction anisotropy. Due to the layered arrangements in these crystals, these experiments that apply stress in particular directions result in the breaking of interlayer interactions, thus allowing molecular sheets to glide over one another with ease. Complex 1 has a layered crystal packing wherein the layers are 68° skew under the (002) face and the interlayer space is stabilized by van der Waals interactions. Upon indenting this surface with a Berkovich tip, pile‐up of material was observed on just one side of the indenter due to the close angular alignment of the layers with the half angle of the indenter tip (65.35°). The interfacial differences in the elastic modulus (21 %) and hardness (16 %) demonstrate the anisotropic nature of crystal packing. In 2 , the molecular stacks are arranged in a staggered manner; there is no layer arrangement, and the interlayer stabilization involves C? H???N hydrogen bonds and π???π interactions. This results in a higher modulus (20 %) for (020) as compared to (001), although the anisotropy in hardness is minimal (4 %). The anisotropy within a face was analyzed using AFM image scans and the coefficient of friction of four orthogonal nanoscratches on the cleavage planes of 1 and 2 . A higher friction coefficient was obtained for 2 as compared to 1 even in the cleavage direction due to the presence of hydrogen bonds in the interlayer region making the tip movement more hindered.     

Closure modeling in bridging regions of variable-resolution (VR) turbulence computations

Optimal utilization of computational resources mandates spatio-temporal variation in resolution for computing complex engineering flows. Closure modeling in regions bridging between different resolutions is rendered difficult due to changing interactions between resolved and unresolved fields. We develop a closure model for the bridging region based on energy conservation principles. Then we proceed to provide a proof of concept in decaying isotropic turbulence with temporally varying resolution. The simplicity of the flow permits a thorough examination of various aspects of the proposed closure not feasible in more complex flows. The results demonstrate the potential promise of the approach, but more validation studies need to be performed.While the present development is in the context of partially averaged Navier–Stokes (PANS) method, the closure principle should apply for other variable-resolution (VR) approaches.     

Co-thickness and oxidation states effect on magnetic anisotropy in Co/MgO heterostructure

Interfacial magnetism and magnetic anisotropy constant ($K_i$) in Co/MgO heterostructure have been studied using ab-initio density functional calculations. It is found that interfacial Co spin magnetic moment shows a strong interdependence on Co-O bond lengths and a reasonable spin-polarization of ～80% is established as a function of Co layers. Our results revealed a saturated positive (out-of-plane) $K_i$ of +2.80 mJ/m² at ≥12 Co layers (～1.6 nm Co thickness), which is associated with orbital magnetic moment difference in [100] and [001] direction along with a strong hybridization between $d_{xy}$ and $d_{x^2?y^2}$ orbitals through orbital angular momentum operator $\stackrel{?}{L_z}$. Furthermore, it is shown that the $K_i$ magnitude almost remains constant and weakens in the case of under- and over-oxidations in the interfacial MgO and Co layers, respectively. Interestingly, $K_i$ improved for oxygen migrated interface due to enhanced $d_{xy}$ and $d_{x^2?y^2}$ orbitals coupling. The disordered interfaces stability is checked by analyzing the formation energy. Hence, the present findings disclose that the higher Co thickness in ordered Co/MgO structure supports to out-of-plane [001] (positive) $K_i$, which could be useful for its technological implementation in high-density magnetic data storage devices with high thermal stability.     

Recent progress in nanomaterial-enhanced fluorescence polarization/anisotropy sensors

As a promising signaling transduction approach, fluorescence polarization (FP)/fluorescence anisotropy (FA), provides a powerful quantitative tool for the rotational motion of fluorescently labeled molecules in chemical or biological homogeneous systems. Unlike fluorescence intensity, FP/FA is almost independent the concentration or quantum of fluorophores, but they are highly dependent on the size or molecular weight of the molecules or materials attached to fluorophores. Recently, significant progress in FP/FA was made, due to the introduction of some nanomaterials as FP/FA enhancers. The detection sensitivity is thus greatly improved by using nanomaterials as FP/FA enhancers, and nanomaterial-based FP/FA is currently used successfully in immunoassay, and analysis of protein, nucleic acid, small molecule and metal ion. Nanomaterial-based FP/FA provides a new kind of strategy to design fluorescent sensors and establishes innovative analytical methods. In this review, we summarize the scientific publications in the field of FP/FA sensor in recent five years, and first introduce the recent progress of FP/FA sensor based on nanomaterial. Subsequently, the various analytical applications of FP/FA based on nanomaterial are discussed. Finally, we provide perspectives on the current challenges and future prospects in this promising field.     

“Dial-In” Emission from a Unique Flexible Material with Polarization Tuneable Spectral Intensity

The development of organic photoluminescent materials, which show promising roles as catalysts, sensors, organic light-emitting diodes, logic gates, etc., is a major demand and challenge for the global scientific community. In this context, a photoclick polymerization method is adopted for the growth of a unique photoluminescent three-dimensional (3D) polymer film, E, as a model system that shows emission tunability over the range 350–650 nm against the excitation range 295–425 nm. The DFT analysis of energy calculations and π-stacking supports the spectroscopic observations for the material exhibiting a broad range of emission owing to newly formed chromophoric units within the film. Full polarization spectroscopic Mueller matrix studies were employed to extract and quantify the molecular orientational order of both the ground (excitation) and excited (emission) state anisotropies through a set of newly defined parameters, namely the fluorescence diattenuation and fluorescence polarizance. The information contained in the recorded fluorescence Mueller matrix of the organic polymer material provided a useful way to control the spectral intensity of emission by using pre- and post-selection of polarization states. The observation was based on the assumption that the longer lifetime of the excited dipolar orientation is attributed to the compactness of the film.